Tert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate

Base Information

• Chemical Name: Tert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
• CAS No.: 864448-41-9
• Molecular Formula: C11H20N2O3
• Molecular Weight: 228.291
• DSSTox Substance ID: DTXSID70697047
• Nikkaji Number: J2.205.051F
• Mol file: 864448-41-9.mol

Synonyms:864448-41-9;tert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate;7-Boc-3-oxa-7,9-diazabicyclo[3.3.1]nonane;3-oxa-7,9-diaza-bicyclo[3.3.1]nonane-7-carboxylic acid tert-butyl ester;3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylic acid tert-butyl ester;MFCD17016706;SCHEMBL55022;DTXSID70697047;SYYVJJWPPNEPGD-UHFFFAOYSA-N;PB39088;SB20987;AM804434;AS-34778;SY096868;CS-0037898;EN300-268851;A841649;tert-butyl3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate;3,9-Diaza-7-oxabicyclo[3.3.1]nonane-3-carboxylic acid tert-butyl ester

Chemical Property of Tert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate

Chemical Property:

• Boiling Point: 324.9±42.0 °C(Predicted)
• PKA: 7.70±0.20(Predicted)
• PSA: 50.80000
• Density: 1.108±0.06 g/cm3(Predicted)
• LogP: 0.86080
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 228.14739250
• Heavy Atom Count: 16
• Complexity: 263

Purity/Quality:

97% ^*data from raw suppliers

tert-Butyl3-Oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate(>97%) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)N1CC2COCC(C1)N2
• Uses: tert-Butyl 3-Oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate is a building block for the preparation of other biologically active small molecules

Technology Process of Tert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate

There total 6 articles about Tert-butyl 3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 74.0%

9-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylic acid tert-butyl ester (864448-40-8) → 3-oxa-7,9-diaza-bicyclo[3.3.1]nonane-7-carboxylic acid tert-butyl ester (864448-41-9)

Guidance literature:

9-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylic acid tert-butyl ester; With hydrogen; palladium on activated charcoal; In ethanol; at 20 ℃; for 1h; under 760.051 Torr;

With potassium carbonate; In water; pH=~ 10;

Reference yield:

(S)-ethyl 2-bromo-3-(N-((R)-2-bromo-3-ethoxy-3-oxopropyl)phenyl-sulfonamido)propanoate (864448-25-9) → 3-oxa-7,9-diaza-bicyclo[3.3.1]nonane-7-carboxylic acid tert-butyl ester (864448-41-9)

Guidance literature:

Multi-step reaction with 6 steps

1.1: toluene / 1.5 h / 90 °C

2.1: lithium aluminium tetrahydride / tetrahydrofuran / 0.33 h / Heating / reflux

3.1: thionyl chloride / DMF (N,N-dimethyl-formamide); toluene / 1.25 h / 20 - 170 °C / Heating / reflux

4.1: sodium bis(2-methoxyethoxy)aluminium dihydride / toluene; xylene / 2 h / Heating / reflux

5.1: tert-butyl methyl ether / 1 h / 20 °C

6.1: hydrogen / palladium on activated charcoal / ethanol / 1 h / 20 °C / 760.05 Torr

6.2: pH ~ 10

With lithium aluminium tetrahydride; thionyl chloride; hydrogen; sodium bis(2-methoxyethoxy)aluminium dihydride; palladium on activated charcoal; In tetrahydrofuran; DMF (N,N-dimethyl-formamide); ethanol; tert-butyl methyl ether; toluene; xylene;

Reference yield:

cis-(1-benzyl-4-(phenylsulfonyl)piperazine-2,6-diyl)dimethanol (864448-27-1) → 3-oxa-7,9-diaza-bicyclo[3.3.1]nonane-7-carboxylic acid tert-butyl ester (864448-41-9)

Guidance literature:

Multi-step reaction with 4 steps

1.1: thionyl chloride / DMF (N,N-dimethyl-formamide); toluene / 1.25 h / 20 - 170 °C / Heating / reflux

2.1: sodium bis(2-methoxyethoxy)aluminium dihydride / toluene; xylene / 2 h / Heating / reflux

3.1: tert-butyl methyl ether / 1 h / 20 °C

4.1: hydrogen / palladium on activated charcoal / ethanol / 1 h / 20 °C / 760.05 Torr

4.2: pH ~ 10

With thionyl chloride; hydrogen; sodium bis(2-methoxyethoxy)aluminium dihydride; palladium on activated charcoal; In DMF (N,N-dimethyl-formamide); ethanol; tert-butyl methyl ether; toluene; xylene;

upstream raw materials:

9-benzyl-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylic acid tert-butyl ester

(S)-ethyl 2-bromo-3-(N-((R)-2-bromo-3-ethoxy-3-oxopropyl)phenyl-sulfonamido)propanoate

cis-(1-benzyl-4-(phenylsulfonyl)piperazine-2,6-diyl)dimethanol

(meso)-4-benzenesulfonyl-1-benzylpiperazine-2,6-dicarboxylic acid diethyl ester

Downstream raw materials:

9-(4-fluorobenzyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylic acid tert-butyl ester

2-chloro-1-[9-(4-fluorobenzyl)-3-oxa-7,9-diazabicyclo[3.3.1]non-7-yl]-ethanone

(E)-(5-chloro-2-{3-[9-(4-fluorobenzyl)-3-oxa-7,9-diazabicyclo[3.3.1]non-7-yl]-3-oxopropenyl}-phenyl)-carbamic acid tert-butyl ester

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